Multireference coupled cluster based analytic response approach for evaluating molecular properties: Some pilot results

被引：0
|
作者：
Physical Chemistry Division, National Chemical Laboratory, Pune 411 008, India [1 ]
机构：
来源：
J Chem Phys | / 5卷 / 2316-2322期
关键词：
D O I：
暂无
中图分类号：
学科分类号：
摘要：
引用
收藏
相关论文
共 43 条
  • [21] Molecular response properties in equation of motion coupled cluster theory: A time-dependent perspective
    Coriani, Sonia
    Pawlowski, Filip
    Olsen, Jeppe
    Jorgensen, Poul
    JOURNAL OF CHEMICAL PHYSICS, 2016, 144 (02):
  • [22] THE UNITARY COUPLED-CLUSTER APPROACH AND MOLECULAR-PROPERTIES - APPLICATIONS OF THE UCC(4) METHOD
    WATTS, JD
    TRUCKS, GW
    BARTLETT, RJ
    CHEMICAL PHYSICS LETTERS, 1989, 157 (04) : 359 - 366
  • [23] SOME ASPECTS OF THE TIME-DEPENDENT COUPLED-CLUSTER APPROACH TO DYNAMIC-RESPONSE FUNCTIONS
    DALGAARD, E
    MONKHORST, HJ
    PHYSICAL REVIEW A, 1983, 28 (03): : 1217 - 1222
  • [24] Energies and dipole moments of excited states of ozone and ozone radical cation using Fock space multireference coupled-cluster analytical response approach
    Devarajan, A
    Hirao, K
    Pal, S
    COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS, 2003, 68 (01) : 47 - 60
  • [25] Performant automatic differentiation of local coupled cluster theories: Response properties and ab initio molecular dynamics
    Zhang, Xing
    Li, Chenghan
    Ye, Hong-Zhou
    Berkelbach, Timothy C.
    Chan, Garnet Kin-Lic
    JOURNAL OF CHEMICAL PHYSICS, 2024, 161 (01):
  • [26] Molecular properties from the explicitly connected expressions of the response functions within the coupled-cluster theory
    Tucholska, Aleksandra M.
    Moszynski, Robert
    NEW ELECTRON CORRELATION METHODS AND THEIR APPLICATIONS, AND USE OF ATOMIC ORBITALS WITH EXPONENTIAL ASYMPTOTES, 2021, 83 : 31 - 63
  • [27] Constrained variational response to Fock-space multi-reference coupled-cluster theory: Some pilot applications
    Manohar, Prashant Uday
    Vaval, Nayana
    Pal, Sourav
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2006, 768 (1-3): : 91 - 96
  • [28] Analytic energy derivatives for the calculation of the first-order molecular properties using the domain-based local pair-natural orbital coupled-cluster theory
    Datta, Dipayan
    Kossmann, Simone
    Neese, Frank
    JOURNAL OF CHEMICAL PHYSICS, 2016, 145 (11):
  • [29] A Comparison of Three Approaches to the Reduced-Scaling Coupled Cluster Treatment of Non-Resonant Molecular Response Properties
    McAlexander, Harley R.
    Crawford, T. Daniel
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2016, 12 (01) : 209 - 222
  • [30] Nonlinear optical response properties of molecules in condensed phases using the coupled cluster/dielectric continuum or molecular mechanics methods
    Kongsted, J
    Osted, A
    Mikkelsen, KV
    Christiansen, O
    JOURNAL OF CHEMICAL PHYSICS, 2003, 119 (20): : 10519 - 10535
12345